N-representable one-electron reduced density matrix reconstruction with frozen core electrons

Yu, S.; Gillet, J.-M.

doi:10.1107/S2053273324001645

Acta Crystallographica Section A
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Figure 1
(a) The unit cell of urea crystal ( $[P\overline{4}21m]$ with a = 5.66, c = 4.71 Å). (b) The dashed green line represents the path along which the 1-RDM values displayed in this article have been computed. The path is a succession of segments passing through O–C–N–H atoms.

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ISSN: 2053-2733

Volume 80| Part 3| May 2024| Pages 249-257

https://doi.org/10.1107/S2053273324001645

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